4,5-Dichloropyrrole-2-carboxylic Acid - CAS 39209-94-4

Catalog:	BB023887
Product Name:	4,5-Dichloropyrrole-2-carboxylic Acid
CAS:	39209-94-4
Synonyms:	4,5-dichloro-1H-pyrrole-2-carboxylic acid; 4,5-dichloro-1H-pyrrole-2-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	4,5-dichloro-1H-pyrrole-2-carboxylic acid
Description:	4,5-Dichloropyrrole-2-carboxylic Acid (CAS# 39209-94-4) is a useful research chemical.
Molecular Weight:	179.99
Molecular Formula:	C5H3Cl2NO2
Canonical SMILES:	C1=C(NC(=C1Cl)Cl)C(=O)O
InChI:	InChI=1S/C5H3Cl2NO2/c6-2-1-3(5(9)10)8-4(2)7/h1,8H,(H,9,10)
InChI Key:	MNMMKOBJLQMWLQ-UHFFFAOYSA-N
Boiling Point:	386.143 °C at 760 mmHg
Density:	1.728 g/cm³
LogP:	2.01970

Publication Number	Title	Priority Date
EP-3041844-A1	Branimycin derivatives and their use for the treatment of bacterial infectious diseases	20130902
US-2016297830-A1	Novel compounds useful for the treatment of bacterial infectious diseases	20130902
WO-2015028095-A1	Branimycin derivatives and their use for the treatment of bacterial infectious diseases	20130902
EP-2224809-A1	Inhibition of biofilms in plants with imidazole derivatives	20071127
US-2009143230-A1	Inhibition of biofilms in plants with imidazole derivatives	20071127

PMID	Publication Date	Title	Journal
20598892	20100715	Virtual fragment screening for novel inhibitors of 6-phosphogluconate dehydrogenase	Bioorganic & medicinal chemistry

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Complexity:	153
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.9540837
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	178.9540837
Rotatable Bond Count:	1
Topological Polar Surface Area:	53.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2